CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101477_s0_t1 (1560)

Formula C₄₃H₅₃NO₁₄

MW 807.89

InChIKey VPNZTRDHQNKRDM-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 15

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 3.7945

PSA 221.29

MR 204.766

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.26613

PM7_Total_Energy_ev -10315.62609

PM7_Electronic_Energy_ev -141566.8097

PM7_Dipole_Debye 6.67477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.793

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 635.52

PM7_COSMO_Volue_cubic_ang 957.96

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.793

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 2.9489334422657953

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R},7~{R},9~{S},10~{R},13~{R},14~{S},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butylcarbamoyloxy)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadecan-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=O)C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)OC(=O)NC(C)(C)C)O)C)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES O=C(NC(C)(C)C)O[C@H]([C@H](C(=O)O[C@H]1C[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(CO[C@@H]4C[C@@H]([C@@]3(C(=O)C(=O)[C@H]([C@@H]1C)C2(C)C)C)O)OC(=O)C)O)c1ccccc1

InChI 1/C43H53NO14/c1-22-26(55-37(51)31(48)32(24-15-11-9-12-16-24)56-38(52)44-39(3,4)5)20-43(53)35(57-36(50)25-17-13-10-14-18-25)33-41(8,34(49)30(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)58-23(2)45/h9-18,22,26-29,31-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/f/h44H

InChI_3D 1S/C43H53NO14/c1-22-26(55-37(51)31(48)32(24-15-11-9-12-16-24)56-38(52)44-39(3,4)5)20-43(53)35(57-36(50)25-17-13-10-14-18-25)33-41(8,34(49)30(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)58-23(2)45/h9-18,22,26-29,31-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t22-,26+,27+,28-,29+,31-,32+,33+,35+,41+,42-,43+/m1/s1

AuxInfo 1/1/N:33,34,38,39,40,35,36,37,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,12,11,24,27,26,13,23,42,41,25,15,28,16,18,19,43,29,30,32,31,44,47,52,51,54,45,46,48,49,53,50,56,58,55,57/E:(3,4,5)(6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s29;s29;s30;;;;s12;s18s41;s38s39s40;s19s43;d15;d16;d17;d18;d19;s22s26;d23;s27;s31;s42;s16s28;s18s24;s17s32;s19s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s42;s44;s52;s53;s54;/rC:6.8851,-3.3706,0;-5.7963,-2.4227,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-5.0333,-1.7762,0;-5.6236,-3.4077,0;6.0139,-1.87,0;5.1499,-3.3746,0;-4.0881,-2.1181,0;-4.6783,-3.7496,0;5.1417,-2.3695,0;-3.9058,-3.1066,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.5798,-1.8212,0;-1.9561,-5.4071,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;.317,-6.7611,0;.4375,-5.352,0;-1.0921,-6.6406,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-.3273,-5.9963,0;-.9716,-5.2315,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-2.2963,-6.3474,0;5.7182,-.1594,0;1.2361,3.3041,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-2.6004,-4.6423,0;7.3187,-3.6196,0;-6.2665,-2.2526,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-5.1218,-1.284,0;-6.0064,-3.7293,0;6.0143,-1.37,0;4.7182,-3.6269,0;-3.7067,-1.7948,0;-4.592,-4.2421,0;.5563,1.9096,0;-.1729,1.4811,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-.0654,-7.0832,0;.6993,-6.4389,0;.6391,-7.1435,0;.7596,-5.7344,0;.1153,-4.9696,0;.8199,-5.0299,0;-1.4143,-6.2582,0;-.77,-7.023,0;-1.4745,-6.9627,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-.8015,-4.7613,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;

Duplicates CHEMBL101477_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101477_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101477_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101477_s0_t1.sdf

Formula	C₄₃H₅₃NO₁₄
MW	807.89
InChIKey	VPNZTRDHQNKRDM-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	15
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	3.7945
PSA	221.29
MR	204.766
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.26613
PM7_Total_Energy_ev	-10315.62609
PM7_Electronic_Energy_ev	-141566.8097
PM7_Dipole_Debye	6.67477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.793
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	635.52
PM7_COSMO_Volue_cubic_ang	957.96
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.793
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	2.9489334422657953
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},7~{R},9~{S},10~{R},13~{R},14~{S},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butylcarbamoyloxy)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadecan-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=O)C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)OC(=O)NC(C)(C)C)O)C)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	O=C(NC(C)(C)C)O[C@H]([C@H](C(=O)O[C@H]1C[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(CO[C@@H]4C[C@@H]([C@@]3(C(=O)C(=O)[C@H]([C@@H]1C)C2(C)C)C)O)OC(=O)C)O)c1ccccc1
InChI	1/C43H53NO14/c1-22-26(55-37(51)31(48)32(24-15-11-9-12-16-24)56-38(52)44-39(3,4)5)20-43(53)35(57-36(50)25-17-13-10-14-18-25)33-41(8,34(49)30(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)58-23(2)45/h9-18,22,26-29,31-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/f/h44H
InChI_3D	1S/C43H53NO14/c1-22-26(55-37(51)31(48)32(24-15-11-9-12-16-24)56-38(52)44-39(3,4)5)20-43(53)35(57-36(50)25-17-13-10-14-18-25)33-41(8,34(49)30(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)58-23(2)45/h9-18,22,26-29,31-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t22-,26+,27+,28-,29+,31-,32+,33+,35+,41+,42-,43+/m1/s1
AuxInfo	1/1/N:33,34,38,39,40,35,36,37,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,12,11,24,27,26,13,23,42,41,25,15,28,16,18,19,43,29,30,32,31,44,47,52,51,54,45,46,48,49,53,50,56,58,55,57/E:(3,4,5)(6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s29;s29;s30;;;;s12;s18s41;s38s39s40;s19s43;d15;d16;d17;d18;d19;s22s26;d23;s27;s31;s42;s16s28;s18s24;s17s32;s19s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s42;s44;s52;s53;s54;/rC:6.8851,-3.3706,0;-5.7963,-2.4227,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-5.0333,-1.7762,0;-5.6236,-3.4077,0;6.0139,-1.87,0;5.1499,-3.3746,0;-4.0881,-2.1181,0;-4.6783,-3.7496,0;5.1417,-2.3695,0;-3.9058,-3.1066,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.5798,-1.8212,0;-1.9561,-5.4071,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;.317,-6.7611,0;.4375,-5.352,0;-1.0921,-6.6406,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-.3273,-5.9963,0;-.9716,-5.2315,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-2.2963,-6.3474,0;5.7182,-.1594,0;1.2361,3.3041,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-2.6004,-4.6423,0;7.3187,-3.6196,0;-6.2665,-2.2526,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-5.1218,-1.284,0;-6.0064,-3.7293,0;6.0143,-1.37,0;4.7182,-3.6269,0;-3.7067,-1.7948,0;-4.592,-4.2421,0;.5563,1.9096,0;-.1729,1.4811,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-.0654,-7.0832,0;.6993,-6.4389,0;.6391,-7.1435,0;.7596,-5.7344,0;.1153,-4.9696,0;.8199,-5.0299,0;-1.4143,-6.2582,0;-.77,-7.023,0;-1.4745,-6.9627,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-.8015,-4.7613,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;
Duplicates	CHEMBL101477_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101477_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101477_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101477_s0_t1.sdf